5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

C21H21FN8O2 — CID 135403973

IUPAC5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESCCN(CC)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C21H21FN8O2/c1-3-30(4-2)16-10-5-13(17(31)11-16)12-23-27-19-18(24-15-8-6-14(22)7-9-15)25-20-21(26-19)29-32-28-20/h5-12,31H,3-4H2,1-2H3,(H,24,25,28)(H,26,27,29)/b23-12+
InChIKeyYEQJIOJCOGIMBF-FSJBWODESA-N
MW436.45 g/mol
LogP3.89
Rot. Bonds8

About 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (PubChem CID 135403973) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
PubChem CID135403973
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESCCN(CC)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C21H21FN8O2/c1-3-30(4-2)16-10-5-13(17(31)11-16)12-23-27-19-18(24-15-8-6-14(22)7-9-15)25-20-21(26-19)29-32-28-20/h5-12,31H,3-4H2,1-2H3,(H,24,25,28)(H,26,27,29)/b23-12+
InChIKeyYEQJIOJCOGIMBF-FSJBWODESA-N
XLogP3.89
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (CID 135403973) is 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is CCN(CC)c1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The InChIKey is YEQJIOJCOGIMBF-FSJBWODESA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-3-30(4-2)16-10-5-13(17(31)11-16)12-23-27-19-18(24-15-8-6-14(22)7-9-15)25-20-21(26-19)29-32-28-20/h5-12,31H,3-4H2,1-2H3,(H,24,25,28)(H,26,27,29)/b23-12+.
What are the key properties of 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol has a molecular weight of 436.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135403973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).